ethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate

C21H17ClF3NO2 — CID 154264775

IUPACethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2ccc(-c3ccc(C(F)(F)F)cc3Cl)cc2c1C
InChIInChI=1S/C21H17ClF3NO2/c1-4-28-20(27)19-11(2)16-9-13(5-8-18(16)26-12(19)3)15-7-6-14(10-17(15)22)21(23,24)25/h5-10H,4H2,1-3H3
InChIKeyZWUBBDHHXXIEBO-UHFFFAOYSA-N
MW407.82 g/mol
LogP6.37
Rot. Bonds3

About ethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate

ethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate (PubChem CID 154264775) has the molecular formula C21H17ClF3NO2 and a molecular weight of 407.82 g/mol. Its IUPAC name is ethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate
PubChem CID154264775
Molecular FormulaC21H17ClF3NO2
Molecular Weight407.82 g/mol
Exact Mass407.09
IUPAC Nameethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2ccc(-c3ccc(C(F)(F)F)cc3Cl)cc2c1C
InChIInChI=1S/C21H17ClF3NO2/c1-4-28-20(27)19-11(2)16-9-13(5-8-18(16)26-12(19)3)15-7-6-14(10-17(15)22)21(23,24)25/h5-10H,4H2,1-3H3
InChIKeyZWUBBDHHXXIEBO-UHFFFAOYSA-N
XLogP6.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate
CID 162621200
diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
ethyl 4-chloro-2-(2,4-dichlorophenyl)-6-methylquinoline-3-carboxylate
CID 141399841
ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 2135923
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
ethyl 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 10687624
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 17261521
methyl 3-chloro-6-[2-chloro-4-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxylate
CID 142574271
ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate
CID 100955441

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate?
The IUPAC name of ethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate (CID 154264775) is ethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate is CCOC(=O)c1c(C)nc2ccc(-c3ccc(C(F)(F)F)cc3Cl)cc2c1C.
What is the InChIKey of ethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate?
The InChIKey is ZWUBBDHHXXIEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO2/c1-4-28-20(27)19-11(2)16-9-13(5-8-18(16)26-12(19)3)15-7-6-14(10-17(15)22)21(23,24)25/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate?
ethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate has a molecular weight of 407.82 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate is sourced from PubChem (CID 154264775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).